N-[4-(2,4-difluorophenoxy)-3-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide

C27H26F2N4O4S — CID 155516103

IUPACN-[4-(2,4-difluorophenoxy)-3-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]c(C#CCN(C)C)cc23)c1
InChIInChI=1S/C27H26F2N4O4S/c1-5-38(35,36)31-19-9-11-24(37-25-10-8-17(28)13-23(25)29)20(15-19)22-16-33(4)27(34)26-21(22)14-18(30-26)7-6-12-32(2)3/h8-11,13-16,30-31H,5,12H2,1-4H3
InChIKeyVIJQNICNJXEIHE-UHFFFAOYSA-N
MW540.59 g/mol
LogP4.28
Rot. Bonds7

About N-[4-(2,4-difluorophenoxy)-3-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide

N-[4-(2,4-difluorophenoxy)-3-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide (PubChem CID 155516103) has the molecular formula C27H26F2N4O4S and a molecular weight of 540.59 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide
PubChem CID155516103
Molecular FormulaC27H26F2N4O4S
Molecular Weight540.59 g/mol
Exact Mass540.16
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]c(C#CCN(C)C)cc23)c1
InChIInChI=1S/C27H26F2N4O4S/c1-5-38(35,36)31-19-9-11-24(37-25-10-8-17(28)13-23(25)29)20(15-19)22-16-33(4)27(34)26-21(22)14-18(30-26)7-6-12-32(2)3/h8-11,13-16,30-31H,5,12H2,1-4H3
InChIKeyVIJQNICNJXEIHE-UHFFFAOYSA-N
XLogP4.28
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-(2,4-difluorophenoxy)-3-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide (CID 155516103) is N-[4-(2,4-difluorophenoxy)-3-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]c(C#CCN(C)C)cc23)c1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide?
The InChIKey is VIJQNICNJXEIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O4S/c1-5-38(35,36)31-19-9-11-24(37-25-10-8-17(28)13-23(25)29)20(15-19)22-16-33(4)27(34)26-21(22)14-18(30-26)7-6-12-32(2)3/h8-11,13-16,30-31H,5,12H2,1-4H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide has a molecular weight of 540.59 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-[2-[3-(dimethylamino)prop-1-ynyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 155516103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).